This directory contains libraries that can be linked to when building
LAMMPS, if particular packages are included in the LAMMPS build.
Most of these directories contain code for the library; some contain
a Makefile.lammps file that points to where the library is installed
elsewhere on your system.
In either case, the library itself must be installed and/or built
first, so that the appropriate library files exist for LAMMPS to link
against.
Each library directory contains a README with additional info about
how to acquire and/or build the library. This may require you to edit
one of the provided Makefiles to make it suitable for your machine.
The libraries in this directory are the following:
atc atomistic-to-continuum methods, ATC package
from Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia)
awpmd antisymmetrized wave packet molecular dynamics, AWPMD package
from Ilya Valuev (JIHT RAS)
colvars collective variable module (Metadynamics, ABF and more)
from Giacomo Fiorin and Jerome Henin (ICMS, Temple U)
compress hook to system lib for performing I/O compression, COMPRESS pkg
from Axel Kohlmeyer (Temple U)
gpu general GPU routines, GPU package
from Mike Brown (ORNL)
h5md ch5md library for output of MD data in HDF5 format
from Pierre de Buyl (KU Leuven)
hdnnp hooks to n2p2, neural network potential package, used by ML-HDNNP
from Andreas Singraber
kim hooks to the KIM library, used by KIM package
from Ryan Elliott and Ellad Tadmor (U Minn)
kokkos Kokkos package for GPU and many-core acceleration
from Kokkos development team (Sandia)
lepton Lepton library for fast evaluation of mathematical
expressions from a string. Imported from OpenMM.
linalg set of BLAS and LAPACK routines needed by ATC package
from Axel Kohlmeyer (Temple U)
mdi hooks to the MDI library, used by MDI package
from Taylor Barnes (MolSSI at Virginia Tech)
molfile hooks to VMD molfile plugins, used by the MOLFILE package
from Axel Kohlmeyer (Temple U) and the VMD development team
netcdf hooks to a NetCDF library installed on your system
from Lars Pastewka (Karlsruhe Institute of Technology)
plugin settings to load styles into LAMMPS from plugins
from Axel Kohlmeyer (Temple U)
poems POEMS rigid-body integration package, POEMS package
from Rudranarayan Mukherjee (RPI)
python hooks to the system Python library, used by the PYTHON package
from the LAMMPS development team
qmmm quantum mechanics/molecular mechanics coupling interface
from Axel Kohlmeyer (Temple U)
quip interface to QUIP/libAtoms framework, ML-QUIP package
from Albert Bartok-Partay and Gabor Csanyi (U Cambridge)
machdyn hooks to Eigen library, used by MACHDYN package
from Georg Ganzenmueller (Ernst Mach Institute, Germany)
voronoi hooks to the Voro++ library, used by compute voronoi/atom command
from Daniel Schwen (LANL)
vtk hooks to the VTK library, used by dump custom/vtk command
from Richard Berger (JKU)
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